13-Hydroxy-apotrichothec-9-ene

Details

• Internal ID: 118af63d-5edb-4bc9-9700-c272404d6911
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methanol
• SMILES (Canonical): CC1=CC2C(CC1)(C3(CCCC3(O2)CO)C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@](CC1)([C@]3(CCC[C@]3(O2)CO)C)C
• InChI: InChI=1S/C15H24O2/c1-11-5-8-13(2)12(9-11)17-15(10-16)7-4-6-14(13,15)3/h9,12,16H,4-8,10H2,1-3H3/t12-,13-,14+,15-/m0/s1
• InChI Key: JFZZTCKYMWJCGK-XQLPTFJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.9052	90.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4382	43.82%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8262	82.62%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6776	67.76%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.9156	91.56%
CYP3A4 substrate	+	0.5215	52.15%
CYP2C9 substrate	-	0.7954	79.54%
CYP2D6 substrate	-	0.7317	73.17%
CYP3A4 inhibition	-	0.5282	52.82%
CYP2C9 inhibition	-	0.7197	71.97%
CYP2C19 inhibition	-	0.6852	68.52%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.7114	71.14%
CYP2C8 inhibition	-	0.6383	63.83%
CYP inhibitory promiscuity	-	0.5857	58.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5500	55.00%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.7649	76.49%
Skin irritation	-	0.6562	65.62%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6879	68.79%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.6806	68.06%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8902	89.02%
Acute Oral Toxicity (c)	III	0.6921	69.21%
Estrogen receptor binding	-	0.5961	59.61%
Androgen receptor binding	+	0.6366	63.66%
Thyroid receptor binding	-	0.6643	66.43%
Glucocorticoid receptor binding	-	0.7132	71.32%
Aromatase binding	-	0.5614	56.14%
PPAR gamma	-	0.7133	71.33%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8770	87.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.41%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.04%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.89%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.80%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583724
• LOTUS: LTS0239968
• wikiData: Q75066698